data_QPD # _chem_comp.id QPD _chem_comp.name "(2R)-2-[2-(1H-indole-3-carbonyl)hydrazinyl]-2-phenylacetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-05 _chem_comp.pdbx_modified_date 2019-12-13 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 308.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QPD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6V5L _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal QPD C5 C1 C 0 1 Y N N 10.412 1.400 -4.879 5.371 -0.370 -1.112 C5 QPD 1 QPD O2 O1 O 0 1 N N N 9.019 5.904 -10.992 -2.093 -2.360 1.403 O2 QPD 2 QPD C16 C2 C 0 1 Y N N 10.159 2.269 -14.444 -2.759 2.402 0.667 C16 QPD 3 QPD C14 C3 C 0 1 Y N N 10.538 3.514 -12.416 -3.061 0.304 -0.447 C14 QPD 4 QPD C8 C4 C 0 1 N N N 10.830 3.776 -8.481 0.733 -0.848 -0.654 C8 QPD 5 QPD C4 C5 C 0 1 Y N N 10.767 2.089 -6.032 4.016 -0.620 -1.135 C4 QPD 6 QPD N1 N1 N 0 1 Y N N 9.146 5.100 -5.873 2.714 1.145 1.671 N1 QPD 7 QPD C3 C6 C 0 1 Y N N 10.477 4.161 -7.257 1.748 -0.122 0.120 C3 QPD 8 QPD O1 O2 O 0 1 N N N 11.052 2.593 -8.733 1.059 -1.488 -1.636 O1 QPD 9 QPD C2 C7 C 0 1 Y N N 9.781 5.270 -7.028 1.538 0.634 1.236 C2 QPD 10 QPD C7 C8 C 0 1 Y N N 9.074 3.284 -4.278 5.117 0.987 0.855 C7 QPD 11 QPD C12 C9 C 0 1 N N N 8.934 4.680 -11.094 -3.014 -1.765 0.885 C12 QPD 12 QPD C18 C10 C 0 1 Y N N 12.150 3.601 -14.203 -3.940 2.310 -1.414 C18 QPD 13 QPD C6 C11 C 0 1 Y N N 9.550 2.013 -3.980 5.918 0.430 -0.118 C6 QPD 14 QPD C11 C12 C 0 1 N N R 10.183 3.797 -11.103 -2.855 -1.188 -0.498 C11 QPD 15 QPD C15 C13 C 0 1 Y N N 9.745 2.662 -13.175 -2.570 1.033 0.620 C15 QPD 16 QPD C17 C14 C 0 1 Y N N 11.362 2.737 -14.956 -3.444 3.040 -0.350 C17 QPD 17 QPD C19 C15 C 0 1 Y N N 11.736 3.991 -12.936 -3.741 0.943 -1.466 C19 QPD 18 QPD C4A C16 C 0 1 Y N N 10.277 3.308 -6.258 3.196 -0.067 -0.155 C4A QPD 19 QPD C7A C17 C 0 1 Y N N 9.446 3.895 -5.399 3.748 0.742 0.851 C7A QPD 20 QPD N9 N2 N 0 1 N N N 10.980 4.773 -9.365 -0.561 -0.804 -0.278 N9 QPD 21 QPD N10 N3 N 0 1 N N N 11.278 4.492 -10.410 -1.505 -1.479 -0.998 N10 QPD 22 QPD N13 N4 N 0 1 N N N 7.782 4.021 -11.184 -4.180 -1.620 1.545 N13 QPD 23 QPD H5 H1 H 0 1 N N N 10.798 0.410 -4.686 6.010 -0.801 -1.868 H5 QPD 24 QPD H16 H2 H 0 1 N N N 9.545 1.601 -15.030 -2.375 2.971 1.500 H16 QPD 25 QPD H4 H3 H 0 1 N N N 11.440 1.637 -6.745 3.592 -1.243 -1.909 H4 QPD 26 QPD H12 H4 H 0 1 N N N 8.544 5.767 -5.434 2.816 1.715 2.450 H12 QPD 27 QPD H2 H5 H 0 1 N N N 9.739 6.144 -7.661 0.578 0.799 1.703 H2 QPD 28 QPD H7 H6 H 0 1 N N N 8.398 3.778 -3.596 5.553 1.607 1.624 H7 QPD 29 QPD H18 H7 H 0 1 N N N 13.083 3.968 -14.603 -4.471 2.810 -2.210 H18 QPD 30 QPD H6 H8 H 0 1 N N N 9.256 1.513 -3.069 6.982 0.616 -0.108 H6 QPD 31 QPD H11 H9 H 0 1 N N N 9.951 2.867 -10.564 -3.593 -1.634 -1.165 H11 QPD 32 QPD H15 H10 H 0 1 N N N 8.806 2.304 -12.779 -2.039 0.534 1.416 H15 QPD 33 QPD H17 H11 H 0 1 N N N 11.686 2.430 -15.939 -3.591 4.109 -0.313 H17 QPD 34 QPD H19 H12 H 0 1 N N N 12.346 4.666 -12.354 -4.117 0.375 -2.305 H19 QPD 35 QPD H9 H13 H 0 1 N N N 10.833 5.727 -9.104 -0.821 -0.293 0.505 H9 QPD 36 QPD H10 H14 H 0 1 N N N 12.075 3.889 -10.372 -1.323 -2.471 -0.992 H10 QPD 37 QPD H9L H15 H 0 1 N N N 6.917 4.522 -11.171 -4.282 -1.992 2.436 H9L QPD 38 QPD H13 H16 H 0 1 N N N 7.781 3.024 -11.265 -4.917 -1.144 1.131 H13 QPD 39 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal QPD C17 C16 DOUB Y N 1 QPD C17 C18 SING Y N 2 QPD C16 C15 SING Y N 3 QPD C18 C19 DOUB Y N 4 QPD C15 C14 DOUB Y N 5 QPD C19 C14 SING Y N 6 QPD C14 C11 SING N N 7 QPD N13 C12 SING N N 8 QPD C11 C12 SING N N 9 QPD C11 N10 SING N N 10 QPD C12 O2 DOUB N N 11 QPD N10 N9 SING N N 12 QPD N9 C8 SING N N 13 QPD O1 C8 DOUB N N 14 QPD C8 C3 SING N N 15 QPD C3 C2 DOUB Y N 16 QPD C3 C4A SING Y N 17 QPD C2 N1 SING Y N 18 QPD C4A C4 DOUB Y N 19 QPD C4A C7A SING Y N 20 QPD C4 C5 SING Y N 21 QPD N1 C7A SING Y N 22 QPD C7A C7 DOUB Y N 23 QPD C5 C6 DOUB Y N 24 QPD C7 C6 SING Y N 25 QPD C5 H5 SING N N 26 QPD C16 H16 SING N N 27 QPD C4 H4 SING N N 28 QPD N1 H12 SING N N 29 QPD C2 H2 SING N N 30 QPD C7 H7 SING N N 31 QPD C18 H18 SING N N 32 QPD C6 H6 SING N N 33 QPD C11 H11 SING N N 34 QPD C15 H15 SING N N 35 QPD C17 H17 SING N N 36 QPD C19 H19 SING N N 37 QPD N9 H9 SING N N 38 QPD N10 H10 SING N N 39 QPD N13 H9L SING N N 40 QPD N13 H13 SING N N 41 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor QPD SMILES ACDLabs 12.01 "c2ccc3ncc(C(=O)NNC(c1ccccc1)C(=O)N)c3c2" QPD InChI InChI 1.03 "InChI=1S/C17H16N4O2/c18-16(22)15(11-6-2-1-3-7-11)20-21-17(23)13-10-19-14-9-5-4-8-12(13)14/h1-10,15,19-20H,(H2,18,22)(H,21,23)/t15-/m1/s1" QPD InChIKey InChI 1.03 WSPHGVLLBKLDEN-OAHLLOKOSA-N QPD SMILES_CANONICAL CACTVS 3.385 "NC(=O)[C@H](NNC(=O)c1c[nH]c2ccccc12)c3ccccc3" QPD SMILES CACTVS 3.385 "NC(=O)[CH](NNC(=O)c1c[nH]c2ccccc12)c3ccccc3" QPD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@H](C(=O)N)NNC(=O)c2c[nH]c3c2cccc3" QPD SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(C(=O)N)NNC(=O)c2c[nH]c3c2cccc3" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier QPD "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-[2-(1H-indole-3-carbonyl)hydrazinyl]-2-phenylacetamide" QPD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-[2-(1~{H}-indol-3-ylcarbonyl)hydrazinyl]-2-phenyl-ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QPD "Create component" 2019-12-05 RCSB QPD "Initial release" 2019-12-18 RCSB ##